smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C(=O)NC1=S ZINC000009429318 553260805 /nfs/dbraw/zinc/26/08/05/553260805.db2.gz CCABLJOYUQGDHV-XBNGYDHASA-N 1 2 525.591 0.074 50 10 KCCALO CC(C)N1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C(=O)NC1=S ZINC000009429318 553260802 /nfs/dbraw/zinc/26/08/02/553260802.db2.gz CCABLJOYUQGDHV-XBNGYDHASA-N 1 2 525.591 0.074 50 10 KCCALO CC[C@@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](C)CCN32)C1=O ZINC000035435266 554054673 /nfs/dbraw/zinc/05/46/73/554054673.db2.gz UGKIYTBSBYWKHD-PVEKRBQXSA-N 1 2 523.550 0.093 50 10 KCCALO CC[C@@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000035435266 554054672 /nfs/dbraw/zinc/05/46/72/554054672.db2.gz UGKIYTBSBYWKHD-PVEKRBQXSA-N 1 2 523.550 0.093 50 10 KCCALO CC[C@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](C)CCN32)C1=O ZINC000035435268 554054707 /nfs/dbraw/zinc/05/47/07/554054707.db2.gz UGKIYTBSBYWKHD-ZQNVMJHJSA-N 1 2 523.550 0.093 50 10 KCCALO CC[C@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000035435268 554054704 /nfs/dbraw/zinc/05/47/04/554054704.db2.gz UGKIYTBSBYWKHD-ZQNVMJHJSA-N 1 2 523.550 0.093 50 10 KCCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000054313913 554349542 /nfs/dbraw/zinc/34/95/42/554349542.db2.gz HOKBDIRNMOCBCD-NRFANRHFSA-N 1 2 509.563 0.902 50 10 KCCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000054313915 554349467 /nfs/dbraw/zinc/34/94/67/554349467.db2.gz HOKBDIRNMOCBCD-OAQYLSRUSA-N 1 2 509.563 0.902 50 10 KCCALO COc1c(O)c(C[NH+]2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079188457 553666724 /nfs/dbraw/zinc/66/67/24/553666724.db2.gz AONRLMWSAXBSJR-AFOYLGMVSA-N 1 2 530.574 0.738 50 10 biogenic KCCALO COc1ccccc1N1CC[NH+](Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]32)CC1 ZINC000079189766 553667384 /nfs/dbraw/zinc/66/73/84/553667384.db2.gz JFEOPCFRJBQWAI-HETCPIBUSA-N 1 2 532.546 0.130 50 10 biogenic KCCALO COc1c(O)c(CN2CC[NH+](CCOc3ccccc3Cl)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079191086 553667988 /nfs/dbraw/zinc/66/79/88/553667988.db2.gz AVBSEJPKSACLPK-AFOYLGMVSA-N 1 2 581.018 0.649 50 10 biogenic KCCALO COc1c(O)c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079191955 553668291 /nfs/dbraw/zinc/66/82/91/553668291.db2.gz GEBACAUFPFBFRR-LMDIQUGSSA-N 1 2 536.965 0.775 50 10 biogenic KCCALO COc1c(O)c(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192066 553668325 /nfs/dbraw/zinc/66/83/25/553668325.db2.gz BVIPIJBTIBJLJK-HETCPIBUSA-N 1 2 550.992 0.771 50 10 biogenic KCCALO COc1cccc(N2CC[NH+](Cc3c(O)c(OC)c(O)c4c3C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]43)CC2)c1 ZINC000079192314 553668269 /nfs/dbraw/zinc/66/82/69/553668269.db2.gz VRWDIBQFHRMLED-HETCPIBUSA-N 1 2 532.546 0.130 50 10 biogenic KCCALO CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](CC)CCN32)C1=O ZINC000097968365 553931233 /nfs/dbraw/zinc/93/12/33/553931233.db2.gz NEYWPSYGDSLFNS-BLMOFCDVSA-N 1 2 537.577 0.280 50 10 KCCALO CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](CC)CCN32)C1=O ZINC000097968365 553931226 /nfs/dbraw/zinc/93/12/26/553931226.db2.gz NEYWPSYGDSLFNS-BLMOFCDVSA-N 1 2 537.577 0.280 50 10 KCCALO CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](CC)CCN32)C1=O ZINC000097968366 553931656 /nfs/dbraw/zinc/93/16/56/553931656.db2.gz NEYWPSYGDSLFNS-LYDJUCFBSA-N 1 2 537.577 0.280 50 10 KCCALO CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](CC)CCN32)C1=O ZINC000097968366 553931654 /nfs/dbraw/zinc/93/16/54/553931654.db2.gz NEYWPSYGDSLFNS-LYDJUCFBSA-N 1 2 537.577 0.280 50 10 KCCALO CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](Cc4ccccc4)CCN32)C1=O ZINC000097968367 553931254 /nfs/dbraw/zinc/93/12/54/553931254.db2.gz IFCDDDNTYOOPSP-CNSVBDKNSA-N 1 2 557.567 0.290 50 10 KCCALO CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](Cc4ccccc4)CCN32)C1=O ZINC000097968367 553931250 /nfs/dbraw/zinc/93/12/50/553931250.db2.gz IFCDDDNTYOOPSP-CNSVBDKNSA-N 1 2 557.567 0.290 50 10 KCCALO CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](Cc4ccccc4)CCN32)C1=O ZINC000097968368 553931307 /nfs/dbraw/zinc/93/13/07/553931307.db2.gz IFCDDDNTYOOPSP-FNGUVFISSA-N 1 2 557.567 0.290 50 10 KCCALO CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@@H+](Cc4ccccc4)CCN32)C1=O ZINC000097968368 553931305 /nfs/dbraw/zinc/93/13/05/553931305.db2.gz IFCDDDNTYOOPSP-FNGUVFISSA-N 1 2 557.567 0.290 50 10 KCCALO CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](Cc4ccccc4)CCN32)C1=O ZINC000100962729 554542704 /nfs/dbraw/zinc/54/27/04/554542704.db2.gz IFCDDDNTYOOPSP-UBXANZILSA-N 1 2 557.567 0.290 50 10 KCCALO CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2C[N@H+](Cc4ccccc4)CCN32)C1=O ZINC000100962737 554542691 /nfs/dbraw/zinc/54/26/91/554542691.db2.gz IFCDDDNTYOOPSP-YMFQVDJJSA-N 1 2 557.567 0.290 50 10 KCCALO COc1c(O)c(C[NH+]2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621993 1066237361 /nfs/dbraw/zinc/23/73/61/1066237361.db2.gz AONRLMWSAXBSJR-PEIMUEQGSA-N 1 2 530.574 0.738 50 10 KCCALO COc1c(O)c(C[NH+]2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621994 1066238106 /nfs/dbraw/zinc/23/81/06/1066238106.db2.gz AONRLMWSAXBSJR-GBTWPGOASA-N 1 2 530.574 0.738 50 10 KCCALO COc1c(O)c(C[NH+]2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170621995 1066237694 /nfs/dbraw/zinc/23/76/94/1066237694.db2.gz AONRLMWSAXBSJR-URKLEXGHSA-N 1 2 530.574 0.738 50 10 KCCALO COc1c(O)c(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622018 1066237864 /nfs/dbraw/zinc/23/78/64/1066237864.db2.gz BVIPIJBTIBJLJK-BBHWFCGFSA-N 1 2 550.992 0.771 50 10 KCCALO COc1c(O)c(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622019 1066238244 /nfs/dbraw/zinc/23/82/44/1066238244.db2.gz BVIPIJBTIBJLJK-XAVDYEFOSA-N 1 2 550.992 0.771 50 10 KCCALO COc1c(O)c(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622020 1066237823 /nfs/dbraw/zinc/23/78/23/1066237823.db2.gz BVIPIJBTIBJLJK-AYVSOXKKSA-N 1 2 550.992 0.771 50 10 KCCALO COc1c(O)c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622033 1066237944 /nfs/dbraw/zinc/23/79/44/1066237944.db2.gz GEBACAUFPFBFRR-IUNNBOQFSA-N 1 2 536.965 0.775 50 10 KCCALO COc1c(O)c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622034 1066238014 /nfs/dbraw/zinc/23/80/14/1066238014.db2.gz GEBACAUFPFBFRR-AIFCFFMESA-N 1 2 536.965 0.775 50 10 KCCALO COc1c(O)c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622035 1066238195 /nfs/dbraw/zinc/23/81/95/1066238195.db2.gz GEBACAUFPFBFRR-DBPUZLCNSA-N 1 2 536.965 0.775 50 10 KCCALO COc1ccccc1N1CC[NH+](Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@@H]2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000170622039 1066237904 /nfs/dbraw/zinc/23/79/04/1066237904.db2.gz JFEOPCFRJBQWAI-XAVDYEFOSA-N 1 2 532.546 0.130 50 10 KCCALO COc1ccccc1N1CC[NH+](Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@H]2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000170622040 1066237788 /nfs/dbraw/zinc/23/77/88/1066237788.db2.gz JFEOPCFRJBQWAI-AYVSOXKKSA-N 1 2 532.546 0.130 50 10 KCCALO COc1ccccc1N1CC[NH+](Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]32)CC1 ZINC000170622041 1066238052 /nfs/dbraw/zinc/23/80/52/1066238052.db2.gz JFEOPCFRJBQWAI-BBHWFCGFSA-N 1 2 532.546 0.130 50 10 KCCALO COc1cccc(N2CC[NH+](Cc3c(O)c(OC)c(O)c4c3C(=O)O[C@@H]3[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)c1 ZINC000170622070 1066238148 /nfs/dbraw/zinc/23/81/48/1066238148.db2.gz VRWDIBQFHRMLED-XAVDYEFOSA-N 1 2 532.546 0.130 50 10 KCCALO COc1cccc(N2CC[NH+](Cc3c(O)c(OC)c(O)c4c3C(=O)O[C@H]3[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)c1 ZINC000170622071 1066237980 /nfs/dbraw/zinc/23/79/80/1066237980.db2.gz VRWDIBQFHRMLED-AYVSOXKKSA-N 1 2 532.546 0.130 50 10 KCCALO COc1cccc(N2CC[NH+](Cc3c(O)c(OC)c(O)c4c3C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]43)CC2)c1 ZINC000170622072 1066237749 /nfs/dbraw/zinc/23/77/49/1066237749.db2.gz VRWDIBQFHRMLED-BBHWFCGFSA-N 1 2 532.546 0.130 50 10 KCCALO C[N@H+]1CCN2c3ccc(NC=C4C(=O)NC(=S)N(C5CC5)C4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1 ZINC000245328705 572235204 /nfs/dbraw/zinc/23/52/04/572235204.db2.gz WOPMQWANXUCKDP-XBNGYDHASA-N 1 2 523.575 0.873 50 10 KCCALO C[N@@H+]1CCN2c3ccc(NC=C4C(=O)NC(=S)N(C5CC5)C4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1 ZINC000245328705 572235203 /nfs/dbraw/zinc/23/52/03/572235203.db2.gz WOPMQWANXUCKDP-XBNGYDHASA-N 1 2 523.575 0.873 50 10 KCCALO